(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide

C30H41N7O2 — CID 158475464

About (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide

(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide (PubChem CID 158475464) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
• PubChem CID: 158475464
• Molecular Formula: C30H41N7O2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.33
• IUPAC Name: (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5CCCOC5)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C30H41N7O2/c1-20-15-26(23-16-31-35(3)27(23)32-20)36-13-6-25-24(17-36)21(2)34-37(25)19-29-7-10-30(11-8-29,12-9-29)33-28(38)22-5-4-14-39-18-22/h15-16,22H,4-14,17-19H2,1-3H3,(H,33,38)/t22-,29?,30?/m0/s1
• InChIKey: HGWKFMRPYZBTIA-MGPCBHFZSA-N
• XLogP: 3.98
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The IUPAC name of (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide (CID 158475464) is (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5CCCOC5)(CC3)CC4)C2)c2cnn(C)c2n1.

What is the InChIKey of (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The InChIKey is HGWKFMRPYZBTIA-MGPCBHFZSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-20-15-26(23-16-31-35(3)27(23)32-20)36-13-6-25-24(17-36)21(2)34-37(25)19-29-7-10-30(11-8-29,12-9-29)33-28(38)22-5-4-14-39-18-22/h15-16,22H,4-14,17-19H2,1-3H3,(H,33,38)/t22-,29?,30?/m0/s1.

What are the key properties of (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide has a molecular weight of 531.71 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide is sourced from PubChem (CID 158475464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).